StructureMoaOncology · CNS · cardio-metabolic · ADC catalog
Catalog exploration

Exploration Score · catalog ranks

Rule-based Catalog Exploration Score for pharmacophore cores and drug/derivative nodes. Not an efficacy prediction.

Refresh analysis

StructureMoa is a chemical-structure exploration tool. Structural similarity, clustering, and SAR relationships are intended for research exploration and do not establish shared potency, selectivity, safety, efficacy, or clinical performance.

Derivative structure exploration tiers · CNS

Rule-based Catalog Exploration Score from SMILES similarity, approved/clinical tags, family network size, and SAR metadata. It does not predict efficacy, safety, or development success.

StructureMoa is a chemical-structure exploration tool. Structural similarity, clustering, and SAR relationships are intended for research exploration and do not establish shared potency, selectivity, safety, efficacy, or clinical performance.

How similarity is calculated · How clustering works · How exploration priority is scored

전체 도메인신경 하이라이트Chemometric Deep Analysis →
Core 후보 13파생 후보 6613 패밀리
Core 구조파생 구조구조 탐색

치료 영역 · 계열

전체Parkinson (9)Antidepressant · SSRI/SNRI (6)ADHD (6)Sleep · hypnotic (6)Anxiolytic · GABA (5)Antiepileptic · AED (5)Neuropathic · gabapentinoid (5)Migraine · triptan (5)Cognition · dementia (4)ALS (4)Antipsychotic (4)MS · S1P (4)Migraine · CGRP gepant (3)

HighHigh exploration priority7

Highest Exploration Score percentile in this pool (X-S bin)

High exploration priority2DStructureClassExploration ScoreFactors
High
Alprazolam
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA61Drug · SMILES 확보 · 중간 유사도
High
Diazepam
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA61Drug · SMILES 확보 · 중간 유사도
High
Sumatriptan
Migraine triptan series · Drug
Migraine · triptan60Drug · SMILES 확보 · 중간 유사도
High
Zolmitriptan
Migraine triptan series · Drug
Migraine · triptan60Drug · SMILES 확보 · 중간 유사도
High
Atogepant
CGRP gepant migraine series · Drug
Migraine · CGRP gepant59Drug · SMILES 확보 · Core 유사 81%
High
Midazolam
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA59Drug · SMILES 확보 · 중간 유사도
High
Rizatriptan
Migraine triptan series · Drug
Migraine · triptan59Drug · SMILES 확보 · 중간 유사도
HighAlprazolam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 중간 유사도

HighDiazepam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 중간 유사도

HighSumatriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

HighZolmitriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

HighAtogepant

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보 · Core 유사 81%

HighMidazolam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 중간 유사도

HighRizatriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

MedMedium exploration priority14

Upper-mid Exploration Score percentile (X-A bin)

High exploration priority2DStructureClassExploration ScoreFactors
Med
Ubrogepant
CGRP gepant migraine series · Drug
Migraine · CGRP gepant59Drug · SMILES 확보 · Core 유사 81%
Med
Clonazepam
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA57Drug · SMILES 확보 · 중간 유사도
Med
Eletriptan
Migraine triptan series · Drug
Migraine · triptan57Drug · SMILES 확보 · 중간 유사도
Med
Lorazepam
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA57Drug · SMILES 확보 · 중간 유사도
Med
Naratriptan
Migraine triptan series · Drug
Migraine · triptan57Drug · SMILES 확보 · 중간 유사도
Med
Carbidopa
Parkinson dopaminergic / MAO-B series · Drug
Parkinson56Drug · SMILES 확보 · 중간 유사도
Med
Levodopa
Parkinson dopaminergic / MAO-B series · Drug
Parkinson56Drug · SMILES 확보 · 중간 유사도
Med
Amphetamine
ADHD stimulant / non-stimulant series · Drug
ADHD54Drug · SMILES 확보 · 중간 유사도
Med
Lisdexamfetamine
ADHD stimulant / non-stimulant series · Drug
ADHD54Drug · SMILES 확보 · 중간 유사도
Med
Quetiapine
Atypical antipsychotic series · Drug
Antipsychotic51Drug · SMILES 확보
Med
Safinamide
Parkinson dopaminergic / MAO-B series · Drug
Parkinson51Drug · SMILES 확보
Med
Atomoxetine
ADHD stimulant / non-stimulant series · Drug
ADHD50Drug · SMILES 확보
Med
Daridorexant
Sleep / hypnotic series · Drug
Sleep · hypnotic50Drug · SMILES 확보
Med
Methylphenidate
ADHD stimulant / non-stimulant series · Drug
ADHD50Drug · SMILES 확보
MedUbrogepant

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보 · Core 유사 81%

MedClonazepam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 중간 유사도

MedEletriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

MedLorazepam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 중간 유사도

MedNaratriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

MedCarbidopa

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 중간 유사도

MedLevodopa

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 중간 유사도

MedAmphetamine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 중간 유사도

MedLisdexamfetamine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 중간 유사도

MedQuetiapine

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보

MedSafinamide

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedAtomoxetine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보

MedDaridorexant

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보

MedMethylphenidate

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보

MedMedium exploration priority19

Mid-pool Exploration Score (X-B bin)

High exploration priority2DStructureClassExploration ScoreFactors
Med
Suvorexant
Sleep / hypnotic series · Drug
Sleep · hypnotic50Drug · SMILES 확보
Med
Olanzapine
Atypical antipsychotic series · Drug
Antipsychotic49Drug · SMILES 확보
Med
Rasagiline
Parkinson dopaminergic / MAO-B series · Drug
Parkinson49Drug · SMILES 확보
Med
Ropinirole
Parkinson dopaminergic / MAO-B series · Drug
Parkinson49Drug · SMILES 확보
Med
Rotigotine
Parkinson dopaminergic / MAO-B series · Drug
Parkinson49Drug · SMILES 확보
Med
Selegiline
Parkinson dopaminergic / MAO-B series · Drug
Parkinson49Drug · SMILES 확보
Med
Eszopiclone
Sleep / hypnotic series · Drug
Sleep · hypnotic48Drug · SMILES 확보
Med
Fluoxetine
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI48Drug · SMILES 확보
Med
Fluvoxamine
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI48Drug · SMILES 확보
Med
Lemborexant
Sleep / hypnotic series · Drug
Sleep · hypnotic48Drug · SMILES 확보
Med
Aripiprazole
Atypical antipsychotic series · Drug
Antipsychotic47Drug · SMILES 확보
Med
Gabapentin
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid47Drug · SMILES 확보
Med
Pregabalin
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid47Drug · SMILES 확보
Med
Entacapone
Parkinson dopaminergic / MAO-B series · Drug
Parkinson42Drug · SMILES 확보
Med
Pramipexole
Parkinson dopaminergic / MAO-B series · Drug
Parkinson42Drug · SMILES 확보
Med
Escitalopram
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI41Drug · SMILES 확보
Med
Guanfacine
ADHD stimulant / non-stimulant series · Drug
ADHD41Drug · SMILES 확보
Med
Paroxetine
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI41Drug · SMILES 확보
Med
Sertraline
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI41Drug · SMILES 확보
MedSuvorexant

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보

MedOlanzapine

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보

MedRasagiline

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedRopinirole

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedRotigotine

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedSelegiline

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedEszopiclone

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보

MedFluoxetine

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

Drug · SMILES 확보

MedFluvoxamine

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

Drug · SMILES 확보

MedLemborexant

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보

MedAripiprazole

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보

MedGabapentin

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보

MedPregabalin

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보

MedEntacapone

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedPramipexole

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedEscitalopram

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

Drug · SMILES 확보

MedGuanfacine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보

MedParoxetine

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

Drug · SMILES 확보

MedSertraline

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

Drug · SMILES 확보

LowLow exploration priority26

Lower Exploration Score — still listed for inspection (X-C bin)

High exploration priority2DStructureClassExploration ScoreFactors
Low
Venlafaxine
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI41Drug · SMILES 확보
Low
Viloxazine
ADHD stimulant / non-stimulant series · Drug
ADHD41Drug · SMILES 확보
Low
Zaleplon
Sleep / hypnotic series · Drug
Sleep · hypnotic41Drug · SMILES 확보
Low
Zolpidem
Sleep / hypnotic series · Drug
Sleep · hypnotic41Drug · SMILES 확보
Low
Carbamazepine
Antiepileptic drug chemical series · Drug
Antiepileptic · AED40Drug · SMILES 확보
Low
Donepezil
Cognitive modulator series · Drug
Cognition · dementia40Drug · SMILES 확보
Low
Duloxetine
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid40Drug · SMILES 확보
Low
Edaravone
ALS neuroprotectant series · Drug
ALS40Drug · SMILES 확보
Low
Fingolimod
MS S1P modulator series · Drug
MS · S1P40Drug · SMILES 확보
Low
Galantamine
Cognitive modulator series · Drug
Cognition · dementia40Drug · SMILES 확보
Low
Lamotrigine
Antiepileptic drug chemical series · Drug
Antiepileptic · AED40Drug · SMILES 확보
Low
Levetiracetam
Antiepileptic drug chemical series · Drug
Antiepileptic · AED40Drug · SMILES 확보
Low
Memantine
Cognitive modulator series · Drug
Cognition · dementia40Drug · SMILES 확보
Low
Milnacipran
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid40Drug · SMILES 확보
Low
Ozanimod
MS S1P modulator series · Drug
MS · S1P40Drug · SMILES 확보
Low
Ponesimod
MS S1P modulator series · Drug
MS · S1P40Drug · SMILES 확보
Low
Riluzole
ALS neuroprotectant series · Drug
ALS40Drug · SMILES 확보
Low
Risperidone
Atypical antipsychotic series · Drug
Antipsychotic40Drug · SMILES 확보
Low
Rivastigmine
Cognitive modulator series · Drug
Cognition · dementia40Drug · SMILES 확보
Low
Siponimod
MS S1P modulator series · Drug
MS · S1P40Drug · SMILES 확보
Low
Sodium phenylbutyrate
ALS neuroprotectant series · Drug
ALS40Drug · SMILES 확보
Low
Tapentadol
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid40Drug · SMILES 확보
Low
Taurursodiol
ALS neuroprotectant series · Drug
ALS40Drug · SMILES 확보
Low
Topiramate
Antiepileptic drug chemical series · Drug
Antiepileptic · AED40Drug · SMILES 확보
Low
Valproic acid
Antiepileptic drug chemical series · Drug
Antiepileptic · AED40Drug · SMILES 확보
Low
Rimegepant
CGRP gepant migraine series · Drug
Migraine · CGRP gepant39Drug · SMILES 확보
LowVenlafaxine

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

Drug · SMILES 확보

LowViloxazine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보

LowZaleplon

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보

LowZolpidem

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보

LowCarbamazepine

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보

LowDonepezil

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보

LowDuloxetine

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보

LowEdaravone

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

LowFingolimod

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보

LowGalantamine

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보

LowLamotrigine

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보

LowLevetiracetam

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보

LowMemantine

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보

LowMilnacipran

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보

LowOzanimod

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보

LowPonesimod

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보

LowRiluzole

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

LowRisperidone

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보

LowRivastigmine

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보

LowSiponimod

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보

LowTapentadol

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보

LowTaurursodiol

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

LowTopiramate

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보

LowValproic acid

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보

LowRimegepant

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보

Actual weights, formula and input limits

Exploration score method

StructureMoa ranks are a rule-based Exploration Score. An LLM does not predict activity or efficacy. Role, SMILES, and relation signals inside each family are summed and cut into High / Medium / Low exploration priority.

Core tab

  • scaffold / payload / linker role weights
  • family center-compound bonus
  • SMILES source (db · known · pubchem · inherited)
  • relation-edge count and derived-child count

Derivative tab

  • drug / derivative / adc candidates
  • similarity to family center via Morgan fingerprint, radius 2, 2048 bits, Tanimoto
  • Approval, clinical and lead tag bonuses have been removed.

Explore tab

  • sparse SAR, cross-scaffold pairs, expansion leaves
  • weakly linked nodes and catalog-coverage gaps
  • relation graph + stored Morgan fingerprints
  • category filters

Exploration-priority bins

  • High (X-S): top ~12%
  • Medium (X-A/X-B): ~12–62%
  • Low (X-C): remainder (pools under 5 compounds stay Medium)

Internal exploration metric based on catalog and structural signals. Not a prediction of efficacy, safety, potency, or development success.

Full methodology

평가 시각: 2026. 10. 28. 오후 7:56:17 · 캐시 5분 · 전체 패밀리